6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine

C20H20F3N5O4S — CID 160727673

IUPAC6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine
SMILESCNC.COc1cc2c(cc1C(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C18H13F3N4O4S.C2H7N/c1-25-12-7-13(28-2)9(15(26)27)6-11(12)22-16(25)24-17-23-10-4-3-8(5-14(10)30-17)29-18(19,20)21;1-3-2/h3-7H,1-2H3,(H,26,27)(H,22,23,24);3H,1-2H3
InChIKeyRTXPAPHIQADING-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.37
Rot. Bonds5

About 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine

6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine (PubChem CID 160727673) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine.

Molecular Properties

Compound Name6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine
PubChem CID160727673
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC Name6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine
SMILESCNC.COc1cc2c(cc1C(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C18H13F3N4O4S.C2H7N/c1-25-12-7-13(28-2)9(15(26)27)6-11(12)22-16(25)24-17-23-10-4-3-8(5-14(10)30-17)29-18(19,20)21;1-3-2/h3-7H,1-2H3,(H,26,27)(H,22,23,24);3H,1-2H3
InChIKeyRTXPAPHIQADING-UHFFFAOYSA-N
XLogP4.37
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397807
1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397695
N-(6-fluoro-1-methylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 141303041
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 118913893
(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 58397518
methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 158559557
N-(2-methoxy-2-methylpropyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656763
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 87359868

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine?
The IUPAC name of 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine (CID 160727673) is 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine.
What is the SMILES notation for 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine?
The canonical SMILES for 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine is CNC.COc1cc2c(cc1C(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine?
The InChIKey is RTXPAPHIQADING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4S.C2H7N/c1-25-12-7-13(28-2)9(15(26)27)6-11(12)22-16(25)24-17-23-10-4-3-8(5-14(10)30-17)29-18(19,20)21;1-3-2/h3-7H,1-2H3,(H,26,27)(H,22,23,24);3H,1-2H3.
What are the key properties of 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine?
6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine has a molecular weight of 483.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 160727673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).